CAS号:16830-15-2-积雪草苷 - Asiaticoside-科华智慧

1. 主信息

英文名:	Asiaticoside
中文名:	积雪草苷
CAS编号:	16830-15-2
化学分子式：	C₄₈H₇₈O₁₉
化学分子量：	959.1 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
来源：	积雪草鹅掌柴
结构类型：	三萜类
其它名称或标识：	asiaticoside Centelase Madecassol

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	148	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

4.2 InChl

InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1

4.3 InChlKey

WYQVAPGDARQUBT-FGWHUCSPSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 74 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.69031 -1.48 0 0
M  V30 2 C -7.69031 -2.46667 0 0
M  V30 3 C -6.83583 -2.96 0 0
M  V30 4 C -6.83583 -3.94667 0 0
M  V30 5 C -7.69031 -4.44 0 0
M  V30 6 C -7.69031 -5.42667 0 0
M  V30 7 C -8.54478 -5.92 0 0
M  V30 8 C -9.39926 -5.42667 0 0
M  V30 9 C -9.39926 -4.44 0 0
M  V30 10 C -10.2537 -3.94667 0 0
M  V30 11 C -11.1082 -4.44 0 0
M  V30 12 C -11.1082 -5.42667 0 0
M  V30 13 C -10.2537 -5.92 0 0
M  V30 14 C -10.2537 -6.90667 0 0
M  V30 15 C -11.1082 -7.4 0 0
M  V30 16 C -11.9627 -6.90667 0 0
M  V30 17 C -11.9627 -5.92 0 0
M  V30 18 C -12.8172 -5.42667 0 0
M  V30 19 C -13.6717 -5.92 0 0
M  V30 20 C -13.6717 -6.90667 0 0
M  V30 21 C -12.8172 -7.4 0 0
M  V30 22 C -13.3105 -8.25448 0 0
M  V30 23 C -12.3238 -8.25448 0 0
M  V30 24 O -12.8172 -9.10896 0 0
M  V30 25 O -14.5261 -7.4 0 0
M  V30 26 O -14.5261 -5.42667 0 0
M  V30 27 C -11.9627 -4.93333 0 0
M  V30 28 C -8.54478 -6.90667 0 0
M  V30 29 C -8.54478 -3.94667 0 0
M  V30 30 C -8.54478 -2.96 0 0
M  V30 31 C -9.39926 -2.46667 0 0
M  V30 32 C -9.39926 -6.41333 0 0
M  V30 33 C -6.83583 -4.93333 0 0
M  V30 34 O -6.83583 -5.92 0 0
M  V30 35 O -5.98135 -4.44 0 0
M  V30 36 C -5.12687 -4.93333 0 0
M  V30 37 C -5.12687 -5.92 0 0
M  V30 38 C -4.27239 -6.41333 0 0
M  V30 39 C -3.41791 -5.92 0 0
M  V30 40 C -3.41791 -4.93333 0 0
M  V30 41 O -4.27239 -4.44 0 0
M  V30 42 C -2.56344 -4.44 0 0
M  V30 43 O -2.56344 -3.45333 0 0
M  V30 44 C -1.70896 -2.96 0 0
M  V30 45 C -0.854478 -3.45333 0 0
M  V30 46 C -6.56831e-15 -2.96 0 0
M  V30 47 C -2.91831e-15 -1.97333 0 0
M  V30 48 C -0.854478 -1.48 0 0
M  V30 49 O -1.70896 -1.97333 0 0
M  V30 50 C -0.854478 -0.493333 0 0
M  V30 51 O -1.70896 5.03893e-15 0 0
M  V30 52 O 0.854478 -1.48 0 0
M  V30 53 C 0.854478 -0.493333 0 0
M  V30 54 C 1.70896 -3.28626e-15 0 0
M  V30 55 C 1.70896 0.986667 0 0
M  V30 56 C 0.854478 1.48 0 0
M  V30 57 C 2.77366e-15 0.986667 0 0
M  V30 58 O 0 -0 0 0
M  V30 59 C -0.854478 1.48 0 0
M  V30 60 O 0.854478 2.46667 0 0
M  V30 61 O 2.56344 1.48 0 0
M  V30 62 O 2.56344 -0.493333 0 0
M  V30 63 O 0.854478 -3.45333 0 0
M  V30 64 O -0.854478 -4.44 0 0
M  V30 65 O -2.56344 -6.41333 0 0
M  V30 66 O -4.27239 -7.4 0 0
M  V30 67 O -5.98135 -6.41333 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 30
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 29
M  V30 7 1 5 6
M  V30 8 1 5 33
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 32
M  V30 14 2 9 10
M  V30 15 1 9 29
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 28
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 27
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 19 26
M  V30 31 1 20 21
M  V30 32 1 20 25
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 23 24
M  V30 36 1 29 30
M  V30 37 1 30 31
M  V30 38 2 33 34
M  V30 39 1 33 35
M  V30 40 1 35 36
M  V30 41 1 36 41
M  V30 42 1 36 37
M  V30 43 1 37 38
M  V30 44 1 37 67
M  V30 45 1 38 39
M  V30 46 1 38 66
M  V30 47 1 39 40
M  V30 48 1 39 65
M  V30 49 1 40 41
M  V30 50 1 40 42
M  V30 51 1 42 43
M  V30 52 1 43 44
M  V30 53 1 44 49
M  V30 54 1 44 45
M  V30 55 1 45 46
M  V30 56 1 45 64
M  V30 57 1 46 47
M  V30 58 1 46 63
M  V30 59 1 47 48
M  V30 60 1 47 52
M  V30 61 1 48 49
M  V30 62 1 48 50
M  V30 63 1 50 51
M  V30 64 1 52 53
M  V30 65 1 53 58
M  V30 66 1 53 54
M  V30 67 1 54 55
M  V30 68 1 54 62
M  V30 69 1 55 56
M  V30 70 1 55 61
M  V30 71 1 56 57
M  V30 72 1 56 60
M  V30 73 1 57 58
M  V30 74 1 57 59
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型